1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 392766
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(c(nn1)C1CN(C(=O)Cc2cnccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)Cc1cccnc1
• InChI: InChI=1S/C19H23N7O/c1-24-17(14-26-10-4-8-21-26)22-23-19(24)16-6-3-9-25(13-16)18(27)11-15-5-2-7-20-12-15/h2,4-5,7-8,10,12,16H,3,6,9,11,13-14H2,1H3
• InChIKey: MRWOMIGJLOUPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 3-(2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12865816
• LogD (pH = 7.4): -0.04849086
• Log P: -0.04734043
• 摩尔折射率: 113.8179 cm^3
• 极化性: 38.270405 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -1.87
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5